N-(4-fluorophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 202664
• Molecular Formular: C27H21FN4O3
• Molecular Mass: 468.4790432
• Monoisotopic Mass: 468.15976877
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C27H21FN4O3/c1-27-23-21(20-4-2-3-5-22(20)30-23)14-15-31(27)26(35)32(25(27)34)19-12-6-16(7-13-19)24(33)29-18-10-8-17(28)9-11-18/h2-13,30H,14-15H2,1H3,(H,29,33)/t27-/m0/s1
• InChIKey: KGQYWAANPXZTIO-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(4-fluorophenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164258574
• PubChem CID: 6570644

CALCULATED PROPERTIES

• Acid pKa: 11.470112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3175235
• LogD (pH = 7.4): 4.3174887
• Log P: 4.317524
• Molar Refractivity: 129.7118 cm^3
• Polarizability: 49.36754 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds